A theoretical contribution characterizing a potentially new molecular species: MgAs
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
05/11/2013
05/11/2013
2012
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| Resumo |
A new molecular species, MgAs, is investigated theoretically for the first time at the CASSCF/MRCI level using quintuple-zeta quality basis sets. Potential energy curves for the lowest-lying electronic states are presented as well as the associated spectroscopic constants. Dipole and transition moment functions for selected states complement this characterization. Estimates of transition probabilities and radiative life-times for the most important transitions are also reported. The effect of spin-orbit interactions is clearly reflected on the potential energy curves. Comparisons with BeAs, BeN, and BeP are made where pertinent. (C) 2011 Elsevier B.V. All rights reserved. Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) |
| Identificador |
CHEMICAL PHYSICS LETTERS, AMSTERDAM, v. 523, n. 6, p. 43-48, 46388, 2012 0009-2614 http://www.producao.usp.br/handle/BDPI/41660 10.1016/j.cplett.2011.12.021 |
| Idioma(s) |
eng |
| Publicador |
ELSEVIER SCIENCE BV AMSTERDAM |
| Relação |
CHEMICAL PHYSICS LETTERS |
| Direitos |
closedAccess Copyright ELSEVIER SCIENCE BV |
| Palavras-Chave | #LYING ELECTRONIC STATES #CONFIGURATION-INTERACTION CALCULATIONS #CONSISTENT BASIS-SETS #SPECTROSCOPIC CONSTANTS #AB-INITIO #TRANSITION-PROBABILITIES #RADIATIVE LIFETIMES #DIATOMIC-MOLECULES #BEARING MOLECULE #PREDICTION #CHEMISTRY, PHYSICAL #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
| Tipo |
article original article publishedVersion |
